1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

C15H13F6NO2S — CID 22557204

IUPAC1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCOCC1)c1ccc(S)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H13F6NO2S/c1-8(13(23)22-4-6-24-7-5-22)9-2-3-10(25)12(15(19,20)21)11(9)14(16,17)18/h2-3,25H,1,4-7H2
InChIKeyJNMIAOHLPAKYSZ-UHFFFAOYSA-N
MW385.33 g/mol
LogP3.88
Rot. Bonds2

About 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one

1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 22557204) has the molecular formula C15H13F6NO2S and a molecular weight of 385.33 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID22557204
Molecular FormulaC15H13F6NO2S
Molecular Weight385.33 g/mol
Exact Mass385.06
IUPAC Name1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC=C(C(=O)N1CCOCC1)c1ccc(S)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C15H13F6NO2S/c1-8(13(23)22-4-6-24-7-5-22)9-2-3-10(25)12(15(19,20)21)11(9)14(16,17)18/h2-3,25H,1,4-7H2
InChIKeyJNMIAOHLPAKYSZ-UHFFFAOYSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one (CID 22557204) is 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is C=C(C(=O)N1CCOCC1)c1ccc(S)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JNMIAOHLPAKYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO2S/c1-8(13(23)22-4-6-24-7-5-22)9-2-3-10(25)12(15(19,20)21)11(9)14(16,17)18/h2-3,25H,1,4-7H2.
What are the key properties of 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one?
1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 385.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 22557204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).